ia_get_bond_force Subroutine

  1. ia_bond_m.f90
  2. ia_bond_m
  3. ia_get_bond_force

public subroutine ia_get_bond_force(rij_mag, sty, params, enrg, frc, ierr)

Calculates the energy & its derivative due to a bond.

Arguments

Type IntentOptional AttributesName
real(kind=rp), intent(in) :: rij_mag

Distance between bonded atoms
integer, intent(in) :: sty

Style of the bond
real(kind=rp), intent(in), dimension(:):: params

Parameters for bonded interaction
real(kind=rp), intent(out) :: enrg

Bond energy
real(kind=rp), intent(out) :: frc

Derivative of the potential. This is the magnitude of the force due to this potential.
integer, intent(out) :: ierr

Error flag

Calls

proc~~ia_get_bond_force~~CallsGraph proc~ia_get_bond_force ia_get_bond_force proc~bond_harm bond_harm proc~ia_get_bond_force->proc~bond_harm proc~bond_fene bond_fene proc~ia_get_bond_force->proc~bond_fene proc~bond_kg bond_kg proc~ia_get_bond_force->proc~bond_kg proc~bond_ms bond_ms proc~ia_get_bond_force->proc~bond_ms interface~str_from_num str_from_num proc~bond_fene->interface~str_from_num proc~bond_kg->interface~str_from_num proc~bond_ms->interface~str_from_num proc~str_from_ilnum str_from_ilnum interface~str_from_num->proc~str_from_ilnum proc~str_from_inum str_from_inum interface~str_from_num->proc~str_from_inum proc~str_from_dnum str_from_dnum interface~str_from_num->proc~str_from_dnum proc~str_trimzero str_trimzero proc~str_from_dnum->proc~str_trimzero

Called by

proc~~ia_get_bond_force~~CalledByGraph proc~ia_get_bond_force ia_get_bond_force proc~ia_add_bond_forces ia_add_bond_forces proc~ia_add_bond_forces->proc~ia_get_bond_force proc~ia_calc_forces ia_calc_forces proc~ia_calc_forces->proc~ia_add_bond_forces proc~calc_drift calc_drift proc~calc_drift->proc~ia_calc_forces proc~integrate_em integrate_em proc~integrate_em->proc~calc_drift proc~se_fval se_fval proc~se_fval->proc~calc_drift proc~bds_run bds_run proc~bds_run->proc~integrate_em proc~run run proc~run->proc~bds_run program~main main program~main->proc~run

Contents

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